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Arglabin

CAT: 0127-BUP04488-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04488-01Size:1 mg
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CAS Number
84692-91-1
Synonyms
(+) -Arglabin
Purity
=98%
Smiles
[H][C@@]12CC[C@]3(C)O[C@@]33CC=C(C)[C@]3([H])[C@@]1([H])OC(=O)C2=C

Chemical Information

Arglabin

Arglabin is an organic heterotetracyclic compound and guaianolide sesquiterpene lactone that is acrylic acid which is substituted at position 2 by a 4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl group in which the double bond in the 7-membered ring has been epoxidised and in which the hydroxy group and the carboxy group have undergone formal condensation to give the corresponding gamma-lactone. It is found in Artemisia glabella. Arglabin-DMA HCl, the hydrochloride salt of the adduct resulting from the conjugate addition of dimethylamine to the ene-lactone moiety, has been successfully used in Khazakhstan for the treatment of breast, colon, ovarian and lung cancers. It has a role as a metabolite and an antineoplastic agent. It is an epoxide, a gamma-lactone, a sesquiterpene lactone and an organic heterotetracyclic compound.

CAS Number84692-91-1
PubChem CID5574924
IUPAC Name(1R,3S,6S,10S,11R)-3,12-dimethyl-7-methylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one
Molecular FormulaC15H18O3
Molecular Weight246.30
XLogP1.7
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity506
SMILES
CC1=CC[C@@]23[C@H]1[C@@H]4[C@@H](CC[C@@]2(O3)C)C(=C)C(=O)O4
InChI
InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1
InChIKey
UVJYAKBJSGRTHA-CUZKYEQNSA-N
Chemical Structure
2D Structure
2D structure of Arglabin
CAS: 84692-91-1
CID: 5574924
Formula: C15H18O3
MW: 246.30
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.30
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass246.125594432
Monoisotopic Mass246.125594432
Topological Polar Surface Area38.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity506
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA3614-10Arglabin
A20969-50Arglabin 50mg
A20969-25Arglabin 25mg
A20969-1Arglabin 1mg
A20969-100Arglabin 100mg

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